Published in

Elsevier, Solid State Communications, 10(91), p. 813-816

DOI: 10.1016/0038-1098(94)90654-8

Links

Tools

Export citation

Search in Google Scholar

Third-order density-functional perturbation theory: a practical implementation with applications to anharmonic couplings in Si

Journal article published in 1994 by Alberto Debernardi, Stefano Baroni ORCID
This paper is available in a repository.
This paper is available in a repository.

Full text: Download

Green circle
Preprint: archiving allowed
Upload
Red circle
Postprint: archiving forbidden
Red circle
Published version: archiving forbidden
Policy details
Data provided by SHERPA/RoMEO

Abstract

We present a formulation of third-order density-functional perturbation theory which is manifestly invariant with respect to unitary transfomations within the occupied-states manifold and is particularly suitable for a practical implementation of the so called `2n+1' theorem. Our implementation is demonstrated with the calculation of the third-order anharmonic coupling coefficients for some high-simmetry phonons in Silicon. ; Comment: 6 pages, Plane Tex, SISSA Ref. 78/94/CM/SC (June 94)